1Y8W

T-To-T(High) quaternary transitions in human hemoglobin: alphaR92A oxy (2mM IHP, 20% PEG) (10 test sets)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	169
Detector technology	IMAGE PLATE
Collection date	2001-09-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	95.400, 98.500, 67.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.900
R-factor	0.18796
Rwork	0.179
R-free	0.26695
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xz7
RMSD bond length	0.019
RMSD bond angle	1.881
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	X-PLOR
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.900	3.130
High resolution limit [Å]	2.900	2.900
Rmerge	0.155	0.340
Number of reflections	13441
<I/σ(I)>	3.5	2.5
Completeness [%]	92.9	87.6
Redundancy	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				10% PEG 6000, 10 MM POTASSIUM PHOSPHATE, 100 MM POTASSIUM CHLORIDE, 3 MM SODIUM DITHIONITE, 10 MG/ML DEOXYHB, PH 7.0, BATCH, TEMPERATURE 298K, 1 ATM N2. EXPOSING DEOXY CRYSTAL TO LIGAND: A DEOXY CRYSTAL WAS SOAKED (UNDER 1 ATM NITROGEN) IN SUBSTITUTE MOTHER LIQUOR CONTAINING 20% PEG 6000, 10 MM POTASSIUM PHOSPHATE (PH 7.0), 100 MM POTASSIUM CHLORIDE, AND 2.2 MM IHP. THE IHP-STABILIZED CRYSTAL WAS THEN EXPOSED TO 1 ATM OF OXYGEN AT 177K AND DATA WAS COLLECTED AT 169K.